Mn4Cu15
Alexandria ALEXAlex-ID: agm073023922 · 空间群: I-43d (#220)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B15_2_spg220
Cu Mn
2024-10-20 09:33:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073023922).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm073023922
data_agm073023922
_cell_length_a 8.54705
_cell_length_b 8.54705
_cell_length_c 8.54705
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 480.64694
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.59015 0.59015 0.59015 1.00000
Mn2 Mn 0.90985 0.50000 0.00000 1.00000
Mn3 Mn 0.09015 0.09015 0.09015 1.00000
Mn4 Mn 0.00000 0.40985 0.50000 1.00000
Mn5 Mn 0.00000 0.90985 0.50000 1.00000
Mn6 Mn 0.40985 0.50000 0.00000 1.00000
Mn7 Mn 0.50000 0.00000 0.40985 1.00000
Mn8 Mn 0.50000 0.00000 0.90985 1.00000
Cu1 Cu 0.86615 0.93003 0.72568 1.00000
Cu2 Cu 0.25000 0.12500 0.87500 1.00000
Cu3 Cu 0.56997 0.43612 0.79565 1.00000
Cu4 Cu 0.43612 0.79565 0.56997 1.00000
Cu5 Cu 0.14047 0.77432 0.70435 1.00000
Cu6 Cu 0.56388 0.85953 0.13385 1.00000
Cu7 Cu 0.63385 0.35953 0.06388 1.00000
Cu8 Cu 0.29565 0.93612 0.06997 1.00000
Cu9 Cu 0.85953 0.13385 0.56388 1.00000
Cu10 Cu 0.35953 0.06388 0.63385 1.00000
Cu11 Cu 0.72568 0.86615 0.93003 1.00000
Cu12 Cu 0.36615 0.22568 0.43003 1.00000
Cu13 Cu 0.12500 0.87500 0.25000 1.00000
Cu14 Cu 0.93003 0.72568 0.86615 1.00000
Cu15 Cu 0.37500 0.62500 0.75000 1.00000
Cu16 Cu 0.20435 0.27432 0.64047 1.00000
Cu17 Cu 0.27432 0.64047 0.20435 1.00000
Cu18 Cu 0.64047 0.20435 0.27432 1.00000
Cu19 Cu 0.43003 0.36615 0.22568 1.00000
Cu20 Cu 0.87500 0.25000 0.12500 1.00000
Cu21 Cu 0.77432 0.70435 0.14047 1.00000
Cu22 Cu 0.70435 0.14047 0.77432 1.00000
Cu23 Cu 0.06997 0.29565 0.93612 1.00000
Cu24 Cu 0.06388 0.63385 0.35953 1.00000
Cu25 Cu 0.22568 0.43003 0.36615 1.00000
Cu26 Cu 0.79565 0.56997 0.43612 1.00000
Cu27 Cu 0.13385 0.56388 0.85953 1.00000
Cu28 Cu 0.75000 0.37500 0.62500 1.00000
Cu29 Cu 0.93612 0.06997 0.29565 1.00000
Cu30 Cu 0.62500 0.75000 0.37500 1.00000
